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General algorithm for multiphase equilibria calculation at given volume, temperature, and moles

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F15%3A00226381" target="_blank" >RIV/68407700:21340/15:00226381 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1016/j.fluid.2015.02.013" target="_blank" >http://dx.doi.org/10.1016/j.fluid.2015.02.013</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.fluid.2015.02.013" target="_blank" >10.1016/j.fluid.2015.02.013</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    General algorithm for multiphase equilibria calculation at given volume, temperature, and moles

  • Original language description

    We have developed a fast and robust algorithm for the general PI-phase equilibrium calculation at constant volume, temperature and moles, which is based on the direct minimization of the total Helmholtz energy of the mixture with respect to the mole- andvolume-balance constraints. The algorithm uses the Newton?Raphson method with line-search and modified Cholesky decomposition of the Hessian matrix to produce a sequence of states with decreasing values of the total Helmholtz energy. To initialize the algorithm, an initial guess is constructed using the results of constant-volume stability testing. As the number of phases is not known a priori, the proposed strategy is based on repeated constant-volume stability testing and constant-volume phase-splitcalculation until a stable PI-phase state is found. The performance of the algorithm is shown on several examples of two-, three- and even four-phase equilibrium calculations of multicomponent mixtures under various conditions.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    BJ - Thermodynamics

  • OECD FORD branch

Result continuities

  • Project

    <a href="/en/project/LH12064" target="_blank" >LH12064: Computational Methods in Thermodynamics of Multicomponent Mixtures</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2015

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Fluid Phase Equilibria

  • ISSN

    0378-3812

  • e-ISSN

  • Volume of the periodical

    393

  • Issue of the periodical within the volume

    May

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    19

  • Pages from-to

    7-25

  • UT code for WoS article

    000352669100002

  • EID of the result in the Scopus database